bis(2-ethylbutyl) 2,5-diphenylhexanedioate

C30H42O4 — CID 518262

IUPACbis(2-ethylbutyl) 2,5-diphenylhexanedioate
SMILESCCC(CC)COC(=O)C(CCC(C(=O)OCC(CC)CC)c1ccccc1)c1ccccc1
InChIInChI=1S/C30H42O4/c1-5-23(6-2)21-33-29(31)27(25-15-11-9-12-16-25)19-20-28(26-17-13-10-14-18-26)30(32)34-22-24(7-3)8-4/h9-18,23-24,27-28H,5-8,19-22H2,1-4H3
InChIKeyJYJRMRSDLBQCKK-UHFFFAOYSA-N
MW466.66 g/mol
LogP7.29
Rot. Bonds15

About bis(2-ethylbutyl) 2,5-diphenylhexanedioate

bis(2-ethylbutyl) 2,5-diphenylhexanedioate (PubChem CID 518262) has the molecular formula C30H42O4 and a molecular weight of 466.66 g/mol. Its IUPAC name is bis(2-ethylbutyl) 2,5-diphenylhexanedioate.

Molecular Properties

Compound Namebis(2-ethylbutyl) 2,5-diphenylhexanedioate
PubChem CID518262
Molecular FormulaC30H42O4
Molecular Weight466.66 g/mol
Exact Mass466.31
IUPAC Namebis(2-ethylbutyl) 2,5-diphenylhexanedioate
SMILESCCC(CC)COC(=O)C(CCC(C(=O)OCC(CC)CC)c1ccccc1)c1ccccc1
InChIInChI=1S/C30H42O4/c1-5-23(6-2)21-33-29(31)27(25-15-11-9-12-16-25)19-20-28(26-17-13-10-14-18-26)30(32)34-22-24(7-3)8-4/h9-18,23-24,27-28H,5-8,19-22H2,1-4H3
InChIKeyJYJRMRSDLBQCKK-UHFFFAOYSA-N
XLogP7.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.66
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze bis(2-ethylbutyl) 2,5-diphenylhexanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methylbutyl 2-phenylbutanoate
CID 129279414
2,3-di(butanoyloxy)propyl 2-phenylbutanoate
CID 141243822
aminomethyl 2-phenylbutanoate
CID 175260963
ethyl 2-phenylbutanoate;sulfane
CID 174662373
2-ethylbutyl (2R)-2-amino-3-phenylpropanoate
CID 114208438
ethyl 5-oxo-2-phenylhexanoate
CID 15445591
4-ethyl-2-phenylhexanoic acid
CID 81009184
amino 2-phenylbutanoate
CID 21430295
2-methylpropyl 3-amino-2-phenylpropanoate
CID 62876752
sulfanyl 2-phenylpentanoate
CID 174681002
2-ethylbutyl 2-anilinoacetate
CID 114208440
(2R)-2-phenylbutanamide
CID 139147476

Frequently Asked Questions

What is the IUPAC name of bis(2-ethylbutyl) 2,5-diphenylhexanedioate?
The IUPAC name of bis(2-ethylbutyl) 2,5-diphenylhexanedioate (CID 518262) is bis(2-ethylbutyl) 2,5-diphenylhexanedioate.
What is the SMILES notation for bis(2-ethylbutyl) 2,5-diphenylhexanedioate?
The canonical SMILES for bis(2-ethylbutyl) 2,5-diphenylhexanedioate is CCC(CC)COC(=O)C(CCC(C(=O)OCC(CC)CC)c1ccccc1)c1ccccc1.
What is the InChIKey of bis(2-ethylbutyl) 2,5-diphenylhexanedioate?
The InChIKey is JYJRMRSDLBQCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42O4/c1-5-23(6-2)21-33-29(31)27(25-15-11-9-12-16-25)19-20-28(26-17-13-10-14-18-26)30(32)34-22-24(7-3)8-4/h9-18,23-24,27-28H,5-8,19-22H2,1-4H3.
What are the key properties of bis(2-ethylbutyl) 2,5-diphenylhexanedioate?
bis(2-ethylbutyl) 2,5-diphenylhexanedioate has a molecular weight of 466.66 g/mol, XLogP of 7.29, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethylbutyl) 2,5-diphenylhexanedioate is sourced from PubChem (CID 518262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).